2,2-dimethylpropanoyloxymethyl (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-2-(thiadiazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C22H23N7O7S3 — CID 88523182

About 2,2-dimethylpropanoyloxymethyl (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-2-(thiadiazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2,2-dimethylpropanoyloxymethyl (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-2-(thiadiazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88523182) has the molecular formula C22H23N7O7S3 and a molecular weight of 593.67 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-2-(thiadiazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-2-(thiadiazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88523182
• Molecular Formula: C22H23N7O7S3
• Molecular Weight: 593.67 g/mol
• Exact Mass: 593.08
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-2-(thiadiazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(C)(C)C(=O)OCOC(=O)C1=C(/C=C/c2cnns2)CS[C@H]2C(NC(=O)/C(=N\O)c3csc(N)n3)C(=O)N12
• InChI: InChI=1S/C22H23N7O7S3/c1-22(2,3)20(33)36-9-35-19(32)15-10(4-5-11-6-24-28-39-11)7-37-18-14(17(31)29(15)18)26-16(30)13(27-34)12-8-38-21(23)25-12/h4-6,8,14,18,34H,7,9H2,1-3H3,(H2,23,25)(H,26,30)/b5-4+,27-13-/t14?,18-/m0/s1
• InChIKey: GBXSEPWPQVBURP-CUJORDAASA-N
• XLogP: 1.21
• TPSA: 199.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.67
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-2-(thiadiazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-2-(thiadiazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88523182) is 2,2-dimethylpropanoyloxymethyl (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-2-(thiadiazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-2-(thiadiazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-2-(thiadiazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)(C)C(=O)OCOC(=O)C1=C(/C=C/c2cnns2)CS[C@H]2C(NC(=O)/C(=N\O)c3csc(N)n3)C(=O)N12.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-2-(thiadiazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is GBXSEPWPQVBURP-CUJORDAASA-N. The full InChI is InChI=1S/C22H23N7O7S3/c1-22(2,3)20(33)36-9-35-19(32)15-10(4-5-11-6-24-28-39-11)7-37-18-14(17(31)29(15)18)26-16(30)13(27-34)12-8-38-21(23)25-12/h4-6,8,14,18,34H,7,9H2,1-3H3,(H2,23,25)(H,26,30)/b5-4+,27-13-/t14?,18-/m0/s1.

What are the key properties of 2,2-dimethylpropanoyloxymethyl (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-2-(thiadiazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

2,2-dimethylpropanoyloxymethyl (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-2-(thiadiazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 593.67 g/mol, XLogP of 1.21, 8 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-2-(thiadiazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88523182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).